Identifier

Author

Degree

Doctor of Philosophy (PhD)

Department

Chemistry

Document Type

Dissertation

Abstract

Grand Canonical Monte Carlo (GCMC) simulations and the weighted histogram analysis method (WHAM) were employed at selected temperatures and pressures in the study of the hydrogen storage capabilities of KMgH3. A specially tailored addition/removal algorithm was employed to add hydrogen directly at the lattice sites. Agreement between experimental results was obtained through GCMC simulations. WHAM type studies were employed to obtain probability distributions for the purpose of learning the probability of finding hydrogen atoms at specific temperatures and hydrogen pressures. The radial distribution function was employed to study the changes in the structure of KMgH3 for the selected model as hydrogen atoms were lost by the system. The structural changes were analyzed after calculating the radial distribution function.